checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: s92
Bond precision: C-C = 0.0021 A Wavelength=0.71073
Cell: a=8.6143(2) b=8.8758(2) c=13.8928(4)
alpha=77.364(1) beta=85.628(1) gamma=79.319(2)
Temperature: 120 K
Calculated Reported
Volume 1017.84(4) 1017.84(4)
Space group P -1 P-1
Hall group -P 1 -P 1
Moiety formula C22 H22 O4 S3 C22 H22 O4 S3
Sum formula C22 H22 O4 S3 C22 H22 O4 S3
Mr 446.61 446.58
Dx,g cm-3 1.457 1.457
Z 2 2
Mu (mm-1) 0.392 0.392
F000 468.0 468.0
F000' 468.94
h,k,lmax 11,11,18 11,11,17
Nref 4673 4472
Tmin,Tmax 0.893,0.962 0.859,0.962
Tmin' 0.855
Correction method= MULTI-SCAN
Data completeness= 0.957 Theta(max)= 27.480
R(reflections)= 0.0411( 4085) wR2(reflections)= 0.1142( 4472)
S = 1.033 Npar= 267

The following ALERTS were generated. Each ALERT has the format
       test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.

Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.96
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 0 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check


Publication of your CIF in IUCr journals

A basic structural check has been run on your CIF. These basic checks will be run on all CIFs submitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to Acta Crystallographica Section C or E, you should make sure that full publication checks are run on the final version of your CIF prior to submission.

Publication of your CIF in other journals

Please refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission.


PLATON version of 13/08/2009; check.def file version of 12/08/2009
Datablock s92 - ellipsoid plot

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